65402718 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 9 30 9 4 6 8 9 5 14 15 7 10 16 7 17 18 19 20 11 21 22 23 24 25 12 26 27 13 28 29 31 32 33 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 6 8 9 3 1 5 4 7 10 16 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.2152 -0.175 -0.3043 -1.5437 -2.542 -0.6495 -2.1717 0.9635 -0.0883 -3.9923 2.1751 3.4471 4.6659 -1.3068 -1.9898 -2.3606 -0.2272 -0.304 -2.5633 -2.5471 0.834 1.1531 -4.2253 -4.6655 -4.2074 2.0295 2.3276 3.6071 3.3397 0.3595 4.822 5.5634 4.553 -2.1146 -2.0483 -0.013 0.1787 0.9963 0.6754 0.6733 0.5679 -1.4873 0.6847 0.3426 0.8969 0.6473 0.7117 -0.7804 2.0638 0.1986 1.7177 1.4144 -0.3132 1.6443 0.1227 -0.3711 1.2851 0.9091 0.8291 -0.7249 0.4283 1.9746 -3.0761 -0.4244 1.0537 1.1277 1.0659 -1.1789 0.1343 1.0355 0.2052 -1.1971 -1.2372 0.7568 -0.0967 0.5331 -0.1431 0.4981 -0.3759 1.9637 1.3265 0.389 -2.0872 -1.1958 -1.9407 -1.5341 0.9303 1.7421 0.3584 -0.0874 1.5829 -1.1144 -0.3372 1.4762 0.6677 0.9363 -0.5355 0.1007 -1.353 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E5F75E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 22.8127 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.427 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10922049 32 18342462542667010811 11315181 36 14476967809636153008 12119455 92 18260823787198763101 12251169 10 14996288032716522456 12346645 44 18341896242908396993 12423570 1 11399279314927219847 12932764 1 17968926604873611360 13024252 1 15864339294153912132 13380536 53 17458070330748337605 13839132 238 16807279195093497741 14943859 89 17561083609261331641 14993402 34 18188201099997647389 15219456 202 17750792151785783201 15309172 13 18261107469793971112 15375462 478 15719113560774353037 15775835 57 18410570682532662064 16945 1 17894909624805437085 18186145 218 18060126648647601704 187816 3 17632581552155106336 19873495 37 17561079202930730861 200 152 10231759972480318184 20645477 56 18260824951836819148 20653085 51 16988556961117574688 20671657 53 12391514200331811560 20711985 327 11674885467582586602 21119208 17 15913329087229003200 21524375 3 18411982459631177760 23235685 24 18413103957170304672 23402539 116 17917987278666636660 23419403 2 17693989229074316242 25 1 18202002097051144024 366044 4 18272653454318916122 528862 383 18267298738133996195 528886 8 15769772438196085781 81228 2 17832126595804631306 81539 233 18261952942722412647 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 255.8 6.18 1.6 1.18 4.8 1.24 0.18 -3.35 -0.33 -0.04 0.05 -0.4 0.08 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 506.305 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 155.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 15 43 13 41 19 27 35 26 42 20 8 37 21 32 38 23 28 18 29 16 30 40 33 12 36 39 34 31 10 24 2 4 14 25 22 9 6 3 17 5 11 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.65 2 -0.57 3 0.06 30 0.5 9 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 3 1 2 9 anion 5 3 4 5 6 7 rings 13 2 0 2 0 0 0 0 1 1